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PUBCHEM-ZINC02521768

 MMsINC code: MMs02892954
Type: Neutral
Formula: C27H23Cl2N5O3
SMILES:   Clc1cc(NC(=O)C(=O)N\N=C\c2cn(nc2-c2ccc(OCCC)cc2)-c2ccccc2)cc
c1Cl
InChI:   InChI=1/C27H23Cl2N5O3/c1-2-14-37-22-11-8-18(9-12-22)25-19(17-34(33-25)21-6-4-3-5-7-21)16-30-32-27(36)26(35)31-20-10-13-23(28)24(29)15-20/h3-13,15-17H,2,14H2,1H3,(H,31,35)(H,32,36)/b30-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.419 g/mol  logS: -8.36371  SlogP: 5.7237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180023  Sterimol/B1: 2.51771  Sterimol/B2: 2.57849  Sterimol/B3: 4.41772
  Sterimol/B4: 12.79  Sterimol/L: 23.2418 
 
 Surface and Volume Properties
  Accessible surface: 843.763  Positive charged surface: 427.332  Negative charged surface: 416.431  Volume: 482.875
  Hydrophobic surface: 685.436  Hydrophilic surface: 158.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.